methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate

C12H20O4 — CID 134996475

IUPACmethyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C(/C)O[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C12H20O4/c1-8(12(14)15-3)9(2)16-11-7-5-4-6-10(11)13/h10-11,13H,4-7H2,1-3H3/b9-8-/t10-,11-/m0/s1
InChIKeyCZMVQLZDJJOODI-QGNYPYLESA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds3

About methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate

methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate (PubChem CID 134996475) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate
PubChem CID134996475
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C(/C)O[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C12H20O4/c1-8(12(14)15-3)9(2)16-11-7-5-4-6-10(11)13/h10-11,13H,4-7H2,1-3H3/b9-8-/t10-,11-/m0/s1
InChIKeyCZMVQLZDJJOODI-QGNYPYLESA-N
XLogP1.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[(1S,2S)-2-hydroxycycloheptyl]oxy-2-methylbut-2-enoate
CID 134931939
methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate
CID 134932834
2-(2-Hydroxycyclohexyl)oxyethyl 2-methylprop-2-enoate
CID 21339886
(2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate
CID 22352930
(2-Hydroxycyclohexyl) 2-methylbut-2-enoate
CID 54212693
2,3-Dihydroxypropyl 2-methyl-3-octoxybut-2-enoate
CID 57121616
2,6-Dihydroxyhexyl 2,3-dimethylbut-2-enoate
CID 57227227
Cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate
CID 66973624
Cyclohexyl 4-hydroxy-2,3-dimethylbut-2-enoate
CID 67499200
3,4-Dihydroxyhexyl 2,3-dimethylbut-2-enoate
CID 88052566
Propyl 3-(2-hydroxycyclohexyl)oxy-2-methylprop-2-enoate
CID 135383531
(2-Hydroxycyclohexyl) 3-methylbut-2-enoate
CID 140453555

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate (CID 134996475) is methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate is COC(=O)/C(C)=C(/C)O[C@H]1CCCC[C@@H]1O.
What is the InChIKey of methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate?
The InChIKey is CZMVQLZDJJOODI-QGNYPYLESA-N. The full InChI is InChI=1S/C12H20O4/c1-8(12(14)15-3)9(2)16-11-7-5-4-6-10(11)13/h10-11,13H,4-7H2,1-3H3/b9-8-/t10-,11-/m0/s1.
What are the key properties of methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate?
methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate is sourced from PubChem (CID 134996475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).